REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pp0_1_B DATA FIRST_RESID 1005 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFGD NAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1005 N HA 0.000 nan 4.740 nan 0.000 0.220 1005 N C 0.000 175.617 175.510 0.179 0.000 1.280 1005 N CA 0.000 53.141 53.050 0.151 0.000 0.885 1005 N CB 0.000 38.592 38.487 0.175 0.000 1.341 1006 V N -0.968 119.028 119.914 0.136 0.000 2.667 1006 V HA 0.258 4.377 4.120 -0.000 0.000 0.252 1006 V C 0.233 176.287 176.094 -0.067 0.000 1.065 1006 V CA 1.305 63.641 62.300 0.060 0.000 1.083 1006 V CB -0.556 31.325 31.823 0.097 0.000 0.692 1006 V HN 0.407 nan 8.190 nan 0.000 0.468 1007 F N 0.147 120.084 119.950 -0.022 0.000 2.551 1007 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 1007 F C 0.071 175.729 175.800 -0.237 0.000 1.089 1007 F CA -0.919 56.982 58.000 -0.165 0.000 0.915 1007 F CB 1.978 40.807 39.000 -0.285 0.000 1.186 1007 F HN -0.070 nan 8.300 nan 0.000 0.456 1008 Q N 4.843 124.394 119.800 -0.415 0.000 2.295 1008 Q HA 0.320 4.660 4.340 -0.000 0.000 0.259 1008 Q C -2.569 173.202 176.000 -0.381 0.000 0.976 1008 Q CA -1.862 53.529 55.803 -0.687 0.000 0.923 1008 Q CB 1.095 29.037 28.738 -1.327 0.000 1.185 1008 Q HN 0.150 nan 8.270 nan 0.000 0.410 1009 P HA 0.085 nan 4.420 nan 0.000 0.282 1009 P C -1.361 175.838 177.300 -0.168 0.000 1.262 1009 P CA -0.164 62.836 63.100 -0.167 0.000 0.773 1009 P CB 1.034 32.687 31.700 -0.078 0.000 0.879 1010 V N 4.292 124.101 119.914 -0.175 0.000 2.409 1010 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 1010 V C -0.345 175.787 176.094 0.063 0.000 1.017 1010 V CA -0.293 61.974 62.300 -0.056 0.000 0.841 1010 V CB 1.185 32.976 31.823 -0.052 0.000 1.003 1010 V HN 0.787 nan 8.190 nan 0.000 0.426 1011 D N 2.982 123.415 120.400 0.056 0.000 2.807 1011 D HA 0.314 4.954 4.640 -0.000 0.000 0.279 1011 D C -0.873 175.449 176.300 0.038 0.000 1.247 1011 D CA -0.698 53.344 54.000 0.069 0.000 0.749 1011 D CB 1.287 42.113 40.800 0.043 0.000 1.264 1011 D HN 0.275 nan 8.370 nan 0.000 0.421 1012 Q N 0.454 120.276 119.800 0.038 0.000 2.215 1012 Q HA 0.332 4.672 4.340 -0.000 0.000 0.337 1012 Q C -0.416 175.589 176.000 0.008 0.000 0.887 1012 Q CA -0.424 55.392 55.803 0.022 0.000 1.134 1012 Q CB 0.915 29.674 28.738 0.035 0.000 1.303 1012 Q HN 0.357 nan 8.270 nan 0.000 0.421 1013 L N 1.622 122.831 121.223 -0.024 0.000 2.483 1013 L HA 0.202 4.541 4.340 -0.000 0.000 0.275 1013 L C -1.889 174.949 176.870 -0.053 0.000 1.220 1013 L CA -1.485 53.318 54.840 -0.063 0.000 0.833 1013 L CB -0.062 41.891 42.059 -0.176 0.000 1.102 1013 L HN 0.013 nan 8.230 nan 0.000 0.490 1014 P HA 0.050 nan 4.420 nan 0.000 0.274 1014 P C 0.209 177.479 177.300 -0.049 0.000 1.231 1014 P CA -0.411 62.671 63.100 -0.029 0.000 0.790 1014 P CB 0.720 32.413 31.700 -0.011 0.000 0.951 1015 E N 2.106 122.286 120.200 -0.033 0.000 2.147 1015 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 1015 E C 1.254 177.830 176.600 -0.041 0.000 1.005 1015 E CA 2.064 58.443 56.400 -0.034 0.000 0.810 1015 E CB -0.596 29.093 29.700 -0.020 0.000 0.736 1015 E HN 0.529 nan 8.360 nan 0.000 0.460 1016 D N -0.236 120.143 120.400 -0.034 0.000 2.350 1016 D HA -0.169 4.471 4.640 -0.000 0.000 0.216 1016 D C 1.595 177.866 176.300 -0.048 0.000 0.968 1016 D CA 0.697 54.679 54.000 -0.031 0.000 0.894 1016 D CB -0.121 40.669 40.800 -0.017 0.000 0.909 1016 D HN 0.399 nan 8.370 nan 0.000 0.520 1017 L N -0.222 120.943 121.223 -0.097 0.000 2.664 1017 L HA 0.254 4.593 4.340 -0.000 0.000 0.233 1017 L C 2.379 179.091 176.870 -0.263 0.000 1.113 1017 L CA -0.213 54.511 54.840 -0.194 0.000 0.896 1017 L CB 0.219 42.085 42.059 -0.322 0.000 1.163 1017 L HN -0.122 nan 8.230 nan 0.000 0.497 1018 I N 1.152 121.626 120.570 -0.160 0.000 2.179 1018 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 1018 I C -0.307 175.770 176.117 -0.067 0.000 1.088 1018 I CA 1.558 62.783 61.300 -0.126 0.000 1.357 1018 I CB -1.145 36.811 38.000 -0.074 0.000 1.051 1018 I HN 0.194 nan 8.210 nan 0.000 0.409 1019 P HA -0.126 nan 4.420 nan 0.000 0.215 1019 P C 1.755 179.092 177.300 0.062 0.000 1.153 1019 P CA 1.520 64.627 63.100 0.011 0.000 0.853 1019 P CB 0.045 31.750 31.700 0.009 0.000 0.788 1020 S N -0.326 115.429 115.700 0.092 0.000 2.383 1020 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 1020 S C 2.099 176.914 174.600 0.358 0.000 1.026 1020 S CA 1.690 60.053 58.200 0.271 0.000 0.981 1020 S CB -1.110 62.331 63.200 0.401 0.000 0.818 1020 S HN 0.325 nan 8.310 nan 0.000 0.472 1021 S N 1.923 117.694 115.700 0.119 0.000 2.399 1021 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 1021 S C 1.747 176.434 174.600 0.144 0.000 1.022 1021 S CA 0.691 58.962 58.200 0.118 0.000 0.983 1021 S CB -0.529 62.573 63.200 -0.164 0.000 0.803 1021 S HN 0.314 nan 8.310 nan 0.000 0.480 1022 I N 1.931 122.560 120.570 0.098 0.000 2.315 1022 I HA -0.073 4.096 4.170 -0.000 0.000 0.248 1022 I C 2.725 178.933 176.117 0.151 0.000 1.117 1022 I CA 1.136 62.492 61.300 0.093 0.000 1.404 1022 I CB -1.397 36.636 38.000 0.056 0.000 1.071 1022 I HN 0.368 nan 8.210 nan 0.000 0.419 1023 Q N 0.299 120.222 119.800 0.205 0.000 2.167 1023 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 1023 Q C 2.516 178.795 176.000 0.466 0.000 0.970 1023 Q CA 1.030 56.983 55.803 0.250 0.000 0.855 1023 Q CB -0.514 28.320 28.738 0.159 0.000 0.911 1023 Q HN 0.363 nan 8.270 nan 0.000 0.438 1024 V N 1.126 121.332 119.914 0.486 0.000 2.358 1024 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 1024 V C 2.300 178.546 176.094 0.253 0.000 1.047 1024 V CA 1.329 63.877 62.300 0.413 0.000 1.035 1024 V CB -0.613 31.349 31.823 0.232 0.000 0.658 1024 V HN 0.229 nan 8.190 nan 0.000 0.452 1025 L N 0.536 121.849 121.223 0.150 0.000 2.083 1025 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 1025 L C 2.403 179.343 176.870 0.117 0.000 1.083 1025 L CA 2.190 57.060 54.840 0.050 0.000 0.752 1025 L CB -0.770 41.319 42.059 0.051 0.000 0.899 1025 L HN 0.287 nan 8.230 nan 0.000 0.433 1026 K N -1.449 119.062 120.400 0.184 0.000 2.057 1026 K HA -0.236 4.083 4.320 -0.000 0.000 0.206 1026 K C 2.189 178.959 176.600 0.283 0.000 1.050 1026 K CA 1.609 58.010 56.287 0.190 0.000 0.935 1026 K CB -0.429 32.168 32.500 0.161 0.000 0.715 1026 K HN 0.302 nan 8.250 nan 0.000 0.439 1027 F N 2.080 122.152 119.950 0.204 0.000 2.075 1027 F HA -0.209 4.317 4.527 -0.000 0.000 0.297 1027 F C 2.344 178.347 175.800 0.337 0.000 1.113 1027 F CA 2.008 60.191 58.000 0.304 0.000 1.218 1027 F CB -1.016 38.244 39.000 0.433 0.000 0.984 1027 F HN 0.177 nan 8.300 nan 0.000 0.472 1028 S N -0.151 115.562 115.700 0.022 0.000 2.399 1028 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 1028 S C 2.414 177.063 174.600 0.083 0.000 1.022 1028 S CA 0.974 58.997 58.200 -0.296 0.000 0.983 1028 S CB -1.723 61.015 63.200 -0.769 0.000 0.803 1028 S HN 0.472 nan 8.310 nan 0.000 0.480 1029 G N 1.664 110.545 108.800 0.136 0.000 2.470 1029 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.220 1029 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.220 1029 G C 1.429 176.377 174.900 0.080 0.000 1.121 1029 G CA 0.505 45.709 45.100 0.174 0.000 0.766 1029 G HN 0.591 nan 8.290 nan 0.000 0.553 1030 K N -0.689 119.721 120.400 0.017 0.000 2.439 1030 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 1030 K C 0.542 176.792 176.600 -0.582 0.000 1.041 1030 K CA 0.455 56.605 56.287 -0.229 0.000 0.970 1030 K CB -0.009 32.350 32.500 -0.234 0.000 0.773 1030 K HN 0.498 nan 8.250 nan 0.000 0.479 1031 Y N 0.162 120.423 120.300 -0.064 0.000 2.681 1031 Y HA 0.176 4.726 4.550 -0.000 0.000 0.267 1031 Y C -0.127 175.615 175.900 -0.263 0.000 1.166 1031 Y CA -0.843 57.111 58.100 -0.243 0.000 1.209 1031 Y CB 0.400 38.558 38.460 -0.503 0.000 1.161 1031 Y HN -0.069 nan 8.280 nan 0.000 0.534 1032 L N 1.892 123.116 121.223 0.001 0.000 2.290 1032 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 1032 L C -0.069 176.788 176.870 -0.021 0.000 1.078 1032 L CA -0.495 54.374 54.840 0.049 0.000 0.815 1032 L CB 0.642 42.742 42.059 0.067 0.000 1.162 1032 L HN 0.020 nan 8.230 nan 0.000 0.435 1033 K N 5.221 125.619 120.400 -0.005 0.000 2.240 1033 K HA 0.431 4.751 4.320 -0.000 0.000 0.271 1033 K C -1.374 175.237 176.600 0.018 0.000 1.018 1033 K CA -0.778 55.509 56.287 0.001 0.000 0.874 1033 K CB 1.057 33.566 32.500 0.017 0.000 1.098 1033 K HN 0.604 nan 8.250 nan 0.000 0.458 1034 L N 4.050 125.272 121.223 -0.002 0.000 2.272 1034 L HA 0.445 4.784 4.340 -0.000 0.000 0.289 1034 L C -1.138 175.736 176.870 0.006 0.000 1.032 1034 L CA 0.327 55.162 54.840 -0.009 0.000 0.810 1034 L CB 1.078 43.122 42.059 -0.024 0.000 1.205 1034 L HN 0.836 nan 8.230 nan 0.000 0.422 1035 E N 3.257 123.470 120.200 0.021 0.000 2.352 1035 E HA 0.291 4.640 4.350 -0.000 0.000 0.280 1035 E C -1.078 175.538 176.600 0.027 0.000 0.930 1035 E CA -0.387 56.028 56.400 0.025 0.000 0.765 1035 E CB 1.210 30.932 29.700 0.038 0.000 1.219 1035 E HN 0.644 nan 8.360 nan 0.000 0.434 1036 Q N 2.246 122.055 119.800 0.014 0.000 2.475 1036 Q HA -0.258 4.082 4.340 -0.000 0.000 0.280 1036 Q C -0.908 175.093 176.000 0.001 0.000 1.234 1036 Q CA 1.066 56.875 55.803 0.010 0.000 0.873 1036 Q CB -1.426 27.323 28.738 0.019 0.000 1.256 1036 Q HN 0.865 nan 8.270 nan 0.000 0.475 1037 D N -1.225 119.170 120.400 -0.008 0.000 2.911 1037 D HA -0.179 4.461 4.640 -0.000 0.000 0.227 1037 D C -0.594 175.678 176.300 -0.047 0.000 1.164 1037 D CA 1.881 55.867 54.000 -0.024 0.000 0.782 1037 D CB -0.396 40.393 40.800 -0.019 0.000 1.094 1037 D HN 0.448 nan 8.370 nan 0.000 0.425 1038 K N -0.277 120.094 120.400 -0.048 0.000 2.427 1038 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 1038 K C -0.850 175.656 176.600 -0.157 0.000 0.931 1038 K CA -0.837 55.375 56.287 -0.126 0.000 0.793 1038 K CB 2.352 34.821 32.500 -0.053 0.000 1.211 1038 K HN 0.033 nan 8.250 nan 0.000 0.426 1039 A N 2.969 125.603 122.820 -0.310 0.000 2.287 1039 A HA 0.658 4.978 4.320 -0.000 0.000 0.317 1039 A C -1.567 175.776 177.584 -0.402 0.000 1.220 1039 A CA -0.429 51.468 52.037 -0.233 0.000 0.835 1039 A CB 0.225 19.128 19.000 -0.161 0.000 1.180 1039 A HN 0.631 nan 8.150 nan 0.000 0.500 1040 Y N 0.293 120.596 120.300 0.005 0.000 2.512 1040 Y HA 0.461 5.011 4.550 -0.000 0.000 0.348 1040 Y C -0.296 175.640 175.900 0.058 0.000 0.990 1040 Y CA -1.008 57.115 58.100 0.038 0.000 1.033 1040 Y CB 1.854 40.342 38.460 0.047 0.000 1.259 1040 Y HN 0.718 nan 8.280 nan 0.000 0.461 1041 F N 2.516 122.504 119.950 0.064 0.000 2.484 1041 F HA 0.117 4.644 4.527 -0.000 0.000 0.360 1041 F C 0.430 176.188 175.800 -0.069 0.000 1.101 1041 F CA -0.187 57.745 58.000 -0.114 0.000 1.251 1041 F CB 0.548 39.359 39.000 -0.315 0.000 1.132 1041 F HN 0.510 nan 8.300 nan 0.000 0.570 1042 D N 5.851 125.838 120.400 -0.690 0.000 2.500 1042 D HA 0.057 4.696 4.640 -0.000 0.000 0.219 1042 D C 0.412 176.369 176.300 -0.572 0.000 1.137 1042 D CA -0.160 53.593 54.000 -0.411 0.000 0.946 1042 D CB -0.022 40.650 40.800 -0.214 0.000 1.022 1042 D HN 0.581 nan 8.370 nan 0.000 0.518 1043 W N 2.780 123.963 121.300 -0.196 0.000 2.355 1043 W HA -0.037 4.622 4.660 -0.000 0.000 0.309 1043 W C -0.667 175.792 176.519 -0.101 0.000 1.206 1043 W CA 0.611 57.925 57.345 -0.051 0.000 1.284 1043 W CB -0.939 28.603 29.460 0.136 0.000 1.145 1043 W HN 0.470 nan 8.180 nan 0.000 0.502 1044 P HA -0.170 nan 4.420 nan 0.000 0.215 1044 P C 1.718 179.006 177.300 -0.019 0.000 1.157 1044 P CA 2.652 65.780 63.100 0.046 0.000 0.868 1044 P CB -0.506 31.220 31.700 0.044 0.000 0.788 1045 G N -1.128 107.659 108.800 -0.023 0.000 2.421 1045 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 1045 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 1045 G C 1.409 176.170 174.900 -0.232 0.000 1.171 1045 G CA 0.373 45.469 45.100 -0.007 0.000 0.775 1045 G HN 0.166 nan 8.290 nan 0.000 0.543 1046 F N 1.646 121.224 119.950 -0.621 0.000 2.146 1046 F HA 0.077 4.603 4.527 -0.000 0.000 0.298 1046 F C 2.644 178.143 175.800 -0.502 0.000 1.096 1046 F CA 1.484 58.910 58.000 -0.956 0.000 1.275 1046 F CB -0.189 38.310 39.000 -0.835 0.000 1.008 1046 F HN 0.055 nan 8.300 nan 0.000 0.480 1047 K N -0.665 119.571 120.400 -0.272 0.000 2.057 1047 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 1047 K C 1.994 178.381 176.600 -0.354 0.000 1.049 1047 K CA 1.981 58.054 56.287 -0.357 0.000 0.931 1047 K CB -0.589 31.759 32.500 -0.253 0.000 0.714 1047 K HN 0.212 nan 8.250 nan 0.000 0.440 1048 T N 0.838 115.249 114.554 -0.238 0.000 2.777 1048 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 1048 T C 1.967 176.576 174.700 -0.151 0.000 1.040 1048 T CA 1.282 63.289 62.100 -0.155 0.000 1.141 1048 T CB -0.253 68.571 68.868 -0.072 0.000 0.868 1048 T HN 0.336 nan 8.240 nan 0.000 0.444 1049 A N 1.224 123.914 122.820 -0.216 0.000 1.908 1049 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 1049 A C 2.274 179.818 177.584 -0.066 0.000 1.181 1049 A CA 1.327 53.304 52.037 -0.099 0.000 0.627 1049 A CB -0.778 18.084 19.000 -0.231 0.000 0.818 1049 A HN 0.532 nan 8.150 nan 0.000 0.445 1050 I N -0.389 119.986 120.570 -0.327 0.000 2.252 1050 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 1050 I C 1.777 177.796 176.117 -0.162 0.000 1.102 1050 I CA 1.297 62.429 61.300 -0.281 0.000 1.385 1050 I CB -0.488 37.150 38.000 -0.603 0.000 1.064 1050 I HN 0.235 nan 8.210 nan 0.000 0.414 1051 D N 1.061 121.323 120.400 -0.230 0.000 2.149 1051 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 1051 D C 1.420 177.709 176.300 -0.020 0.000 0.990 1051 D CA 1.183 55.102 54.000 -0.135 0.000 0.839 1051 D CB -0.296 40.422 40.800 -0.137 0.000 0.948 1051 D HN 0.332 nan 8.370 nan 0.000 0.460 1052 N N -0.427 118.276 118.700 0.005 0.000 2.230 1052 N HA -0.061 4.679 4.740 -0.000 0.000 0.202 1052 N C -0.064 175.494 175.510 0.080 0.000 1.119 1052 N CA -0.212 52.861 53.050 0.038 0.000 0.851 1052 N CB 0.136 38.641 38.487 0.030 0.000 0.990 1052 N HN 0.232 nan 8.380 nan 0.000 0.497 1053 Y N 1.708 122.007 120.300 -0.001 0.000 2.511 1053 Y HA 0.041 4.590 4.550 -0.000 0.000 0.332 1053 Y C 0.210 176.120 175.900 0.018 0.000 1.177 1053 Y CA 0.534 58.646 58.100 0.019 0.000 1.422 1053 Y CB 0.673 39.148 38.460 0.024 0.000 1.271 1053 Y HN -0.182 nan 8.280 nan 0.000 0.550 1054 T N 5.770 119.897 114.554 -0.712 0.000 3.504 1054 T HA 0.469 4.818 4.350 -0.000 0.000 0.286 1054 T C 0.071 174.394 174.700 -0.628 0.000 1.530 1054 T CA -0.208 61.610 62.100 -0.471 0.000 1.652 1054 T CB -0.169 68.555 68.868 -0.241 0.000 0.895 1054 T HN 0.913 nan 8.240 nan 0.000 0.674 1055 G N 0.134 108.502 108.800 -0.721 0.000 3.042 1055 G HA2 0.617 4.577 3.960 -0.000 0.000 0.278 1055 G HA3 0.617 4.577 3.960 -0.000 0.000 0.278 1055 G C -0.192 174.746 174.900 0.064 0.000 1.371 1055 G CA -0.720 44.216 45.100 -0.273 0.000 1.009 1055 G HN 0.342 nan 8.290 nan 0.000 0.523 1056 E N -0.912 119.361 120.200 0.122 0.000 2.562 1056 E HA 0.104 4.453 4.350 -0.000 0.000 0.214 1056 E C -0.234 176.444 176.600 0.131 0.000 0.979 1056 E CA -0.010 56.456 56.400 0.109 0.000 1.002 1056 E CB 0.912 30.645 29.700 0.055 0.000 1.048 1056 E HN 0.289 nan 8.360 nan 0.000 0.488 1057 D N 0.669 121.188 120.400 0.199 0.000 2.462 1057 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 1057 D C -0.680 175.642 176.300 0.037 0.000 1.173 1057 D CA 0.079 54.159 54.000 0.133 0.000 0.831 1057 D CB 0.873 41.797 40.800 0.208 0.000 1.001 1057 D HN 0.006 nan 8.370 nan 0.000 0.499 1058 L N 0.827 122.087 121.223 0.062 0.000 2.526 1058 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 1058 L C -1.274 175.588 176.870 -0.013 0.000 0.943 1058 L CA -0.350 54.376 54.840 -0.190 0.000 0.859 1058 L CB 1.936 43.621 42.059 -0.624 0.000 1.313 1058 L HN -0.074 nan 8.230 nan 0.000 0.406 1059 S N 3.107 118.789 115.700 -0.030 0.000 2.549 1059 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 1059 S C -0.888 173.788 174.600 0.126 0.000 1.109 1059 S CA -0.651 57.597 58.200 0.080 0.000 0.905 1059 S CB 1.532 64.774 63.200 0.070 0.000 1.081 1059 S HN 0.539 nan 8.310 nan 0.000 0.477 1060 F N 2.931 122.892 119.950 0.018 0.000 2.420 1060 F HA 0.466 4.993 4.527 -0.000 0.000 0.352 1060 F C 0.763 176.609 175.800 0.076 0.000 1.108 1060 F CA -0.863 57.158 58.000 0.035 0.000 1.162 1060 F CB 1.063 40.080 39.000 0.029 0.000 1.118 1060 F HN 0.868 nan 8.300 nan 0.000 0.510 1061 D N 3.727 123.935 120.400 -0.321 0.000 2.584 1061 D HA 0.095 4.735 4.640 -0.000 0.000 0.254 1061 D C -0.378 175.472 176.300 -0.751 0.000 1.085 1061 D CA 0.955 54.744 54.000 -0.351 0.000 0.971 1061 D CB 0.399 41.198 40.800 -0.002 0.000 1.103 1061 D HN 0.676 nan 8.370 nan 0.000 0.453 1062 K N -1.626 118.469 120.400 -0.508 0.000 2.607 1062 K HA 0.311 4.631 4.320 -0.000 0.000 0.287 1062 K C -1.897 174.942 176.600 0.398 0.000 0.996 1062 K CA -1.003 55.126 56.287 -0.263 0.000 0.876 1062 K CB 1.419 33.872 32.500 -0.079 0.000 1.496 1062 K HN 0.022 nan 8.250 nan 0.000 0.415 1063 Y N 1.244 121.790 120.300 0.410 0.000 2.361 1063 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 1063 Y C -1.820 174.249 175.900 0.282 0.000 0.965 1063 Y CA -0.499 57.847 58.100 0.410 0.000 1.091 1063 Y CB 2.043 40.735 38.460 0.386 0.000 1.182 1063 Y HN 0.749 nan 8.280 nan 0.000 0.450 1064 D N 4.093 124.282 120.400 -0.352 0.000 2.433 1064 D HA 0.401 5.041 4.640 -0.000 0.000 0.236 1064 D C -1.406 174.612 176.300 -0.470 0.000 1.026 1064 D CA -0.436 53.393 54.000 -0.285 0.000 0.884 1064 D CB 2.052 42.857 40.800 0.009 0.000 1.384 1064 D HN 0.659 nan 8.370 nan 0.000 0.477 1065 Q N 0.424 120.107 119.800 -0.194 0.000 2.377 1065 Q HA 0.615 4.955 4.340 -0.000 0.000 0.279 1065 Q C -1.842 174.059 176.000 -0.164 0.000 1.049 1065 Q CA -0.681 55.012 55.803 -0.183 0.000 0.825 1065 Q CB 2.083 30.677 28.738 -0.240 0.000 1.401 1065 Q HN 0.353 nan 8.270 nan 0.000 0.404 1066 S N 1.233 116.720 115.700 -0.355 0.000 2.575 1066 S HA 0.613 5.083 4.470 -0.000 0.000 0.278 1066 S C -1.614 172.814 174.600 -0.286 0.000 1.139 1066 S CA -0.255 57.638 58.200 -0.512 0.000 0.954 1066 S CB 1.934 64.383 63.200 -1.252 0.000 1.054 1066 S HN 0.540 nan 8.310 nan 0.000 0.483 1067 T N 5.439 119.883 114.554 -0.183 0.000 2.815 1067 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 1067 T C -0.526 174.122 174.700 -0.087 0.000 1.000 1067 T CA -0.312 61.730 62.100 -0.097 0.000 0.958 1067 T CB 0.314 69.153 68.868 -0.049 0.000 0.944 1067 T HN 0.566 nan 8.240 nan 0.000 0.442 1068 I N 3.447 123.977 120.570 -0.067 0.000 2.378 1068 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 1068 I C 0.746 176.861 176.117 -0.004 0.000 0.992 1068 I CA -0.814 60.460 61.300 -0.044 0.000 1.154 1068 I CB 1.391 39.361 38.000 -0.050 0.000 1.315 1068 I HN 0.559 nan 8.210 nan 0.000 0.448 1069 N N 3.952 122.651 118.700 -0.000 0.000 2.381 1069 N HA 0.026 4.766 4.740 -0.000 0.000 0.241 1069 N C -0.333 175.195 175.510 0.029 0.000 1.279 1069 N CA -0.596 52.462 53.050 0.014 0.000 0.896 1069 N CB 0.611 39.102 38.487 0.007 0.000 1.118 1069 N HN 0.464 nan 8.380 nan 0.000 0.438 1070 Q N 1.659 121.480 119.800 0.036 0.000 2.326 1070 Q HA -0.055 4.285 4.340 -0.000 0.000 0.314 1070 Q C -0.598 175.424 176.000 0.037 0.000 1.091 1070 Q CA 1.102 56.933 55.803 0.046 0.000 0.974 1070 Q CB 0.348 29.102 28.738 0.028 0.000 1.220 1070 Q HN 0.441 nan 8.270 nan 0.000 0.398 1071 Q N 0.618 120.451 119.800 0.054 0.000 2.320 1071 Q HA 0.343 4.683 4.340 -0.000 0.000 0.272 1071 Q C -1.347 174.686 176.000 0.054 0.000 1.023 1071 Q CA -0.354 55.476 55.803 0.045 0.000 0.855 1071 Q CB 1.477 30.244 28.738 0.049 0.000 1.367 1071 Q HN 0.634 nan 8.270 nan 0.000 0.406 1072 S N 3.993 119.707 115.700 0.023 0.000 2.443 1072 S HA 0.185 4.655 4.470 -0.000 0.000 0.284 1072 S C -0.735 173.899 174.600 0.056 0.000 1.206 1072 S CA 0.002 58.210 58.200 0.013 0.000 1.074 1072 S CB 0.104 63.299 63.200 -0.008 0.000 0.963 1072 S HN 0.515 nan 8.310 nan 0.000 0.501 1073 Q N 2.109 121.979 119.800 0.118 0.000 2.575 1073 Q HA 0.459 4.799 4.340 -0.000 0.000 0.290 1073 Q C -1.555 174.572 176.000 0.211 0.000 0.963 1073 Q CA -1.180 54.705 55.803 0.138 0.000 0.783 1073 Q CB 1.168 29.983 28.738 0.128 0.000 1.467 1073 Q HN 0.431 nan 8.270 nan 0.000 0.402 1074 E N 0.371 120.651 120.200 0.133 0.000 2.349 1074 E HA 0.152 4.502 4.350 -0.000 0.000 0.265 1074 E C 0.742 177.384 176.600 0.070 0.000 1.064 1074 E CA -0.378 56.101 56.400 0.132 0.000 0.886 1074 E CB 1.716 31.459 29.700 0.071 0.000 1.036 1074 E HN 0.425 nan 8.360 nan 0.000 0.413 1075 V N 2.440 122.378 119.914 0.039 0.000 2.282 1075 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 1075 V C 2.085 178.112 176.094 -0.112 0.000 1.057 1075 V CA 2.526 64.732 62.300 -0.157 0.000 1.032 1075 V CB -0.882 30.899 31.823 -0.070 0.000 0.645 1075 V HN 0.993 nan 8.190 nan 0.000 0.447 1076 G N -0.752 108.029 108.800 -0.032 0.000 2.442 1076 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 1076 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 1076 G C 1.743 176.629 174.900 -0.023 0.000 1.141 1076 G CA 1.084 46.173 45.100 -0.019 0.000 0.763 1076 G HN 0.642 nan 8.290 nan 0.000 0.554 1077 A N 0.508 123.319 122.820 -0.015 0.000 1.898 1077 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 1077 A C 2.335 179.904 177.584 -0.024 0.000 1.181 1077 A CA 1.841 53.874 52.037 -0.007 0.000 0.620 1077 A CB -0.390 18.617 19.000 0.012 0.000 0.819 1077 A HN 0.427 nan 8.150 nan 0.000 0.442 1078 M N -0.174 119.387 119.600 -0.064 0.000 2.117 1078 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 1078 M C 1.848 178.090 176.300 -0.096 0.000 1.065 1078 M CA 2.040 57.277 55.300 -0.106 0.000 1.114 1078 M CB -0.234 32.215 32.600 -0.252 0.000 1.361 1078 M HN 0.176 nan 8.290 nan 0.000 0.408 1079 V N 1.012 120.865 119.914 -0.101 0.000 2.343 1079 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 1079 V C 1.920 178.014 176.094 0.000 0.000 1.051 1079 V CA 2.135 64.406 62.300 -0.048 0.000 1.036 1079 V CB -1.028 30.779 31.823 -0.026 0.000 0.654 1079 V HN 0.514 nan 8.190 nan 0.000 0.451 1080 D N -0.006 120.393 120.400 -0.002 0.000 2.144 1080 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 1080 D C 2.229 178.548 176.300 0.031 0.000 0.984 1080 D CA 1.228 55.235 54.000 0.013 0.000 0.834 1080 D CB -0.075 40.729 40.800 0.006 0.000 0.955 1080 D HN 0.469 nan 8.370 nan 0.000 0.465 1081 K N 0.379 120.794 120.400 0.025 0.000 2.026 1081 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 1081 K C 2.364 179.015 176.600 0.085 0.000 1.048 1081 K CA 0.651 56.964 56.287 0.043 0.000 0.929 1081 K CB -0.010 32.500 32.500 0.016 0.000 0.713 1081 K HN 0.145 nan 8.250 nan 0.000 0.439 1082 I N 1.007 121.618 120.570 0.069 0.000 2.179 1082 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 1082 I C 2.529 178.751 176.117 0.175 0.000 1.088 1082 I CA 1.160 62.535 61.300 0.125 0.000 1.357 1082 I CB -0.411 37.644 38.000 0.092 0.000 1.051 1082 I HN 0.152 nan 8.210 nan 0.000 0.409 1083 A N 0.692 123.582 122.820 0.116 0.000 1.902 1083 A HA -0.267 4.052 4.320 -0.000 0.000 0.217 1083 A C 2.410 180.065 177.584 0.117 0.000 1.181 1083 A CA 1.950 54.045 52.037 0.097 0.000 0.623 1083 A CB -0.553 18.472 19.000 0.043 0.000 0.818 1083 A HN 0.375 nan 8.150 nan 0.000 0.443 1084 K N -1.520 118.950 120.400 0.116 0.000 2.026 1084 K HA -0.175 4.144 4.320 -0.000 0.000 0.208 1084 K C 1.850 178.532 176.600 0.136 0.000 1.048 1084 K CA 1.694 58.055 56.287 0.123 0.000 0.929 1084 K CB -0.359 32.200 32.500 0.098 0.000 0.713 1084 K HN 0.383 nan 8.250 nan 0.000 0.439 1085 F N 1.859 121.827 119.950 0.030 0.000 2.069 1085 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 1085 F C 1.769 177.583 175.800 0.024 0.000 1.113 1085 F CA 1.483 59.488 58.000 0.009 0.000 1.214 1085 F CB -0.275 38.734 39.000 0.016 0.000 0.978 1085 F HN -0.027 nan 8.300 nan 0.000 0.474 1086 L N -0.707 120.562 121.223 0.075 0.000 2.093 1086 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 1086 L C 2.720 179.601 176.870 0.018 0.000 1.085 1086 L CA 1.632 56.515 54.840 0.071 0.000 0.755 1086 L CB -1.073 41.100 42.059 0.190 0.000 0.904 1086 L HN 0.328 nan 8.230 nan 0.000 0.435 1087 H N 0.045 119.071 119.070 -0.073 0.000 2.428 1087 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 1087 H C 1.482 176.713 175.328 -0.163 0.000 1.062 1087 H CA 1.426 57.414 56.048 -0.100 0.000 1.350 1087 H CB 0.347 30.064 29.762 -0.076 0.000 1.403 1087 H HN 0.306 nan 8.280 nan 0.000 0.533 1088 D N 0.489 120.716 120.400 -0.289 0.000 2.117 1088 D HA -0.080 4.559 4.640 -0.000 0.000 0.197 1088 D C 2.084 178.089 176.300 -0.492 0.000 0.987 1088 D CA 1.308 55.088 54.000 -0.366 0.000 0.829 1088 D CB -0.187 40.466 40.800 -0.244 0.000 0.961 1088 D HN 0.501 nan 8.370 nan 0.000 0.460 1089 A N -0.687 121.747 122.820 -0.644 0.000 1.984 1089 A HA 0.066 4.385 4.320 -0.000 0.000 0.214 1089 A C 0.701 177.639 177.584 -1.076 0.000 1.173 1089 A CA 0.353 51.816 52.037 -0.958 0.000 0.673 1089 A CB -0.009 18.157 19.000 -1.390 0.000 0.830 1089 A HN 0.134 nan 8.150 nan 0.000 0.453 1090 F N -0.939 118.809 119.950 -0.337 0.000 2.761 1090 F HA 0.503 5.030 4.527 -0.000 0.000 0.367 1090 F C 1.533 177.143 175.800 -0.317 0.000 1.386 1090 F CA -0.428 57.391 58.000 -0.302 0.000 1.177 1090 F CB 0.011 38.872 39.000 -0.231 0.000 1.092 1090 F HN 0.161 nan 8.300 nan 0.000 0.517 1091 A N 0.506 123.157 122.820 -0.283 0.000 1.978 1091 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 1091 A C 2.402 179.876 177.584 -0.183 0.000 1.170 1091 A CA 2.000 53.858 52.037 -0.298 0.000 0.636 1091 A CB -0.566 18.192 19.000 -0.404 0.000 0.810 1091 A HN 0.475 nan 8.150 nan 0.000 0.448 1092 A N -1.020 121.641 122.820 -0.265 0.000 2.066 1092 A HA 0.179 4.498 4.320 -0.000 0.000 0.218 1092 A C 1.963 179.361 177.584 -0.310 0.000 1.157 1092 A CA 1.688 53.520 52.037 -0.342 0.000 0.670 1092 A CB -0.299 18.318 19.000 -0.639 0.000 0.804 1092 A HN 0.438 nan 8.150 nan 0.000 0.453 1093 V N -0.881 118.885 119.914 -0.247 0.000 2.908 1093 V HA 0.093 4.212 4.120 -0.000 0.000 0.240 1093 V C 0.686 176.727 176.094 -0.088 0.000 1.117 1093 V CA 0.953 63.179 62.300 -0.124 0.000 1.133 1093 V CB 0.229 31.988 31.823 -0.107 0.000 0.857 1093 V HN 0.414 nan 8.190 nan 0.000 0.478 1094 V N -1.430 118.414 119.914 -0.116 0.000 2.495 1094 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 1094 V C -1.308 174.776 176.094 -0.016 0.000 1.031 1094 V CA -0.836 61.359 62.300 -0.174 0.000 0.871 1094 V CB 1.754 33.346 31.823 -0.384 0.000 0.988 1094 V HN 0.162 nan 8.190 nan 0.000 0.432 1095 D N 4.348 124.715 120.400 -0.055 0.000 2.264 1095 D HA 0.208 4.848 4.640 -0.000 0.000 0.250 1095 D C 1.073 177.280 176.300 -0.155 0.000 1.113 1095 D CA -0.418 53.548 54.000 -0.056 0.000 0.871 1095 D CB 2.306 43.076 40.800 -0.050 0.000 1.167 1095 D HN 0.541 nan 8.370 nan 0.000 0.447 1096 L N 3.336 124.329 121.223 -0.384 0.000 1.976 1096 L HA -0.301 4.039 4.340 -0.000 0.000 0.223 1096 L C 2.193 178.955 176.870 -0.180 0.000 1.081 1096 L CA 2.472 57.073 54.840 -0.399 0.000 0.784 1096 L CB -1.175 40.487 42.059 -0.662 0.000 0.896 1096 L HN 0.467 nan 8.230 nan 0.000 0.438 1097 S N -0.777 114.835 115.700 -0.148 0.000 2.368 1097 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 1097 S C 1.906 176.483 174.600 -0.039 0.000 1.030 1097 S CA 1.219 59.374 58.200 -0.075 0.000 0.999 1097 S CB -0.408 62.755 63.200 -0.061 0.000 0.844 1097 S HN 0.506 nan 8.310 nan 0.000 0.459 1098 K N 0.706 121.082 120.400 -0.039 0.000 2.057 1098 K HA 0.021 4.340 4.320 -0.000 0.000 0.207 1098 K C 2.192 178.804 176.600 0.019 0.000 1.049 1098 K CA 1.278 57.564 56.287 -0.002 0.000 0.931 1098 K CB -0.539 31.961 32.500 -0.000 0.000 0.714 1098 K HN 0.329 nan 8.250 nan 0.000 0.440 1099 L N 1.359 122.565 121.223 -0.028 0.000 2.012 1099 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 1099 L C 2.251 179.163 176.870 0.070 0.000 1.073 1099 L CA 1.965 56.795 54.840 -0.017 0.000 0.748 1099 L CB -0.735 41.251 42.059 -0.122 0.000 0.891 1099 L HN 0.137 nan 8.230 nan 0.000 0.431 1100 A N -0.408 122.433 122.820 0.034 0.000 1.902 1100 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 1100 A C 2.467 180.093 177.584 0.069 0.000 1.181 1100 A CA 1.988 54.056 52.037 0.052 0.000 0.623 1100 A CB -1.279 17.730 19.000 0.015 0.000 0.818 1100 A HN 0.620 nan 8.150 nan 0.000 0.443 1101 A N -0.160 122.692 122.820 0.054 0.000 1.933 1101 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 1101 A C 2.124 179.758 177.584 0.084 0.000 1.175 1101 A CA 1.551 53.622 52.037 0.056 0.000 0.628 1101 A CB -0.601 18.423 19.000 0.040 0.000 0.814 1101 A HN 0.514 nan 8.150 nan 0.000 0.444 1102 I N -0.450 120.195 120.570 0.126 0.000 2.179 1102 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 1102 I C 2.302 178.532 176.117 0.188 0.000 1.088 1102 I CA 1.389 62.792 61.300 0.172 0.000 1.357 1102 I CB -0.307 37.862 38.000 0.282 0.000 1.051 1102 I HN 0.313 nan 8.210 nan 0.000 0.409 1103 I N -0.007 120.710 120.570 0.245 0.000 2.202 1103 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 1103 I C 2.502 178.751 176.117 0.220 0.000 1.091 1103 I CA 1.066 62.541 61.300 0.291 0.000 1.368 1103 I CB -0.330 37.853 38.000 0.305 0.000 1.058 1103 I HN 0.216 nan 8.210 nan 0.000 0.410 1104 L N 1.171 122.478 121.223 0.141 0.000 2.042 1104 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 1104 L C 1.985 178.903 176.870 0.080 0.000 1.076 1104 L CA 2.044 56.948 54.840 0.106 0.000 0.749 1104 L CB -0.966 41.130 42.059 0.061 0.000 0.893 1104 L HN 0.237 nan 8.230 nan 0.000 0.432 1105 N N -1.767 116.960 118.700 0.044 0.000 2.166 1105 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 1105 N C 1.466 176.934 175.510 -0.070 0.000 1.019 1105 N CA 1.536 54.585 53.050 -0.001 0.000 0.856 1105 N CB -0.128 38.362 38.487 0.004 0.000 0.993 1105 N HN 0.419 nan 8.380 nan 0.000 0.426 1106 T N 0.477 114.950 114.554 -0.135 0.000 2.737 1106 T HA -0.071 4.278 4.350 -0.000 0.000 0.265 1106 T C 1.391 175.809 174.700 -0.471 0.000 1.038 1106 T CA 1.050 62.917 62.100 -0.390 0.000 1.144 1106 T CB -0.348 68.034 68.868 -0.809 0.000 0.866 1106 T HN 0.162 nan 8.240 nan 0.000 0.434 1107 F N 1.697 121.526 119.950 -0.203 0.000 2.604 1107 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 1107 F C 2.559 178.336 175.800 -0.039 0.000 1.131 1107 F CA 0.821 58.743 58.000 -0.129 0.000 1.457 1107 F CB -0.434 38.531 39.000 -0.060 0.000 1.095 1107 F HN 0.226 nan 8.300 nan 0.000 0.574 1108 T N -4.579 110.013 114.554 0.063 0.000 3.086 1108 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 1108 T C 0.652 175.347 174.700 -0.008 0.000 1.074 1108 T CA 0.102 62.240 62.100 0.062 0.000 0.988 1108 T CB -0.349 68.551 68.868 0.054 0.000 0.988 1108 T HN 0.051 nan 8.240 nan 0.000 0.530 1109 N N 0.207 118.849 118.700 -0.096 0.000 2.451 1109 N HA 0.450 5.189 4.740 -0.000 0.000 0.271 1109 N C 0.880 176.233 175.510 -0.261 0.000 1.410 1109 N CA -0.163 52.796 53.050 -0.152 0.000 0.884 1109 N CB 0.400 38.806 38.487 -0.135 0.000 1.332 1109 N HN 0.179 nan 8.380 nan 0.000 0.498 1110 L N 0.116 121.172 121.223 -0.277 0.000 2.131 1110 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 1110 L C 2.337 178.910 176.870 -0.495 0.000 1.092 1110 L CA 1.296 55.875 54.840 -0.435 0.000 0.759 1110 L CB -0.085 41.699 42.059 -0.458 0.000 0.903 1110 L HN 0.413 nan 8.230 nan 0.000 0.435 1111 E N 0.461 120.242 120.200 -0.698 0.000 2.077 1111 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 1111 E C 1.972 178.114 176.600 -0.764 0.000 0.989 1111 E CA 1.309 56.843 56.400 -1.443 0.000 0.800 1111 E CB 0.123 28.991 29.700 -1.386 0.000 0.746 1111 E HN 0.502 nan 8.360 nan 0.000 0.452 1112 E N -0.129 119.788 120.200 -0.471 0.000 2.208 1112 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 1112 E C 1.488 177.929 176.600 -0.265 0.000 0.988 1112 E CA 0.734 56.948 56.400 -0.310 0.000 0.828 1112 E CB 0.141 29.711 29.700 -0.217 0.000 0.763 1112 E HN 0.341 nan 8.360 nan 0.000 0.478 1113 E N 0.225 120.247 120.200 -0.296 0.000 2.474 1113 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 1113 E C 1.691 178.117 176.600 -0.290 0.000 1.039 1113 E CA -0.163 56.069 56.400 -0.280 0.000 0.881 1113 E CB 0.358 29.897 29.700 -0.267 0.000 0.970 1113 E HN -0.025 nan 8.360 nan 0.000 0.486 1114 S N 0.809 116.370 115.700 -0.233 0.000 2.380 1114 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 1114 S C 1.928 176.535 174.600 0.012 0.000 1.043 1114 S CA 1.739 59.948 58.200 0.015 0.000 1.038 1114 S CB -0.077 63.205 63.200 0.136 0.000 0.872 1114 S HN 0.158 nan 8.310 nan 0.000 0.456 1115 S N 1.359 117.006 115.700 -0.088 0.000 2.561 1115 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 1115 S C 0.755 175.248 174.600 -0.178 0.000 0.977 1115 S CA 0.396 58.538 58.200 -0.096 0.000 0.926 1115 S CB -0.198 62.950 63.200 -0.087 0.000 0.769 1115 S HN 0.789 nan 8.310 nan 0.000 0.533 1116 S N 1.209 116.719 115.700 -0.318 0.000 2.560 1116 S HA 0.263 4.733 4.470 -0.000 0.000 0.284 1116 S C 1.355 175.661 174.600 -0.490 0.000 1.327 1116 S CA -0.165 57.696 58.200 -0.564 0.000 1.055 1116 S CB 1.115 63.562 63.200 -1.255 0.000 0.868 1116 S HN 0.297 nan 8.310 nan 0.000 0.506 1117 G N 1.275 109.861 108.800 -0.357 0.000 2.679 1117 G HA2 0.041 4.001 3.960 -0.000 0.000 0.212 1117 G HA3 0.041 4.001 3.960 -0.000 0.000 0.212 1117 G C 0.507 175.329 174.900 -0.131 0.000 1.137 1117 G CA 0.325 45.319 45.100 -0.175 0.000 0.787 1117 G HN 0.928 nan 8.290 nan 0.000 0.534 1118 F N -1.210 118.707 119.950 -0.054 0.000 2.639 1118 F HA 0.645 5.171 4.527 -0.000 0.000 0.302 1118 F C -0.074 175.720 175.800 -0.010 0.000 1.097 1118 F CA -1.436 56.504 58.000 -0.101 0.000 1.294 1118 F CB -0.001 38.946 39.000 -0.090 0.000 1.027 1118 F HN -0.202 nan 8.300 nan 0.000 0.550 1119 L N 1.600 122.790 121.223 -0.055 0.000 2.381 1119 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 1119 L C -1.100 175.831 176.870 0.101 0.000 0.997 1119 L CA -0.986 53.931 54.840 0.128 0.000 0.818 1119 L CB 2.258 44.368 42.059 0.085 0.000 1.310 1119 L HN 0.000 nan 8.230 nan 0.000 0.416 1120 Q N 2.598 122.476 119.800 0.131 0.000 2.275 1120 Q HA 0.417 4.757 4.340 -0.000 0.000 0.266 1120 Q C -1.699 174.168 176.000 -0.221 0.000 1.002 1120 Q CA -0.336 55.382 55.803 -0.141 0.000 0.761 1120 Q CB 1.694 30.127 28.738 -0.508 0.000 1.255 1120 Q HN 0.382 nan 8.270 nan 0.000 0.446 1121 F N 3.280 122.806 119.950 -0.707 0.000 2.377 1121 F HA 0.713 5.240 4.527 -0.000 0.000 0.328 1121 F C -0.564 174.901 175.800 -0.558 0.000 1.094 1121 F CA -0.271 57.020 58.000 -1.182 0.000 1.093 1121 F CB 1.105 39.054 39.000 -1.752 0.000 1.214 1121 F HN 0.732 nan 8.300 nan 0.000 0.518 1122 N N 1.075 118.841 118.700 -1.556 0.000 2.710 1122 N HA 0.449 5.188 4.740 -0.000 0.000 0.257 1122 N C -1.965 172.902 175.510 -1.072 0.000 1.327 1122 N CA -0.606 51.870 53.050 -0.956 0.000 0.861 1122 N CB 1.968 40.273 38.487 -0.303 0.000 1.532 1122 N HN 0.721 nan 8.380 nan 0.000 0.499 1123 T N -1.041 113.177 114.554 -0.559 0.000 2.907 1123 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 1123 T C -0.854 173.758 174.700 -0.147 0.000 1.043 1123 T CA -0.858 61.061 62.100 -0.301 0.000 1.003 1123 T CB 1.512 70.300 68.868 -0.134 0.000 1.084 1123 T HN 0.490 nan 8.240 nan 0.000 0.483 1124 N N 1.292 119.945 118.700 -0.078 0.000 2.558 1124 N HA 0.220 4.960 4.740 -0.000 0.000 0.242 1124 N C 0.358 175.854 175.510 -0.024 0.000 0.979 1124 N CA -0.699 52.323 53.050 -0.046 0.000 0.931 1124 N CB 0.585 39.055 38.487 -0.029 0.000 1.122 1124 N HN 0.573 nan 8.380 nan 0.000 0.508 1125 N N 1.699 120.385 118.700 -0.023 0.000 2.137 1125 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 1125 N C 1.433 176.939 175.510 -0.007 0.000 1.017 1125 N CA 1.115 54.159 53.050 -0.011 0.000 0.859 1125 N CB 0.107 38.588 38.487 -0.010 0.000 1.002 1125 N HN 0.277 nan 8.380 nan 0.000 0.428 1126 V N 0.897 120.806 119.914 -0.009 0.000 2.249 1126 V HA -0.139 3.981 4.120 -0.000 0.000 0.239 1126 V C 1.766 177.857 176.094 -0.005 0.000 1.038 1126 V CA 1.461 63.757 62.300 -0.007 0.000 1.005 1126 V CB -0.410 31.409 31.823 -0.008 0.000 0.646 1126 V HN 0.258 nan 8.190 nan 0.000 0.455 1127 K N 0.065 120.462 120.400 -0.005 0.000 2.515 1127 K HA -0.069 4.250 4.320 -0.000 0.000 0.196 1127 K C 0.427 177.027 176.600 -0.001 0.000 1.038 1127 K CA 0.224 56.509 56.287 -0.003 0.000 0.967 1127 K CB -0.052 32.447 32.500 -0.000 0.000 0.780 1127 K HN 0.208 nan 8.250 nan 0.000 0.483 1128 K N 0.756 121.157 120.400 0.002 0.000 3.069 1128 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 1128 K C -0.509 176.103 176.600 0.020 0.000 1.082 1128 K CA 1.135 57.427 56.287 0.008 0.000 0.782 1128 K CB -2.467 30.034 32.500 0.002 0.000 1.230 1128 K HN 0.799 nan 8.250 nan 0.000 0.488 1129 N N -1.410 117.307 118.700 0.028 0.000 2.906 1129 N HA 0.616 5.356 4.740 -0.000 0.000 0.327 1129 N C -0.389 175.180 175.510 0.098 0.000 1.344 1129 N CA -0.457 52.630 53.050 0.062 0.000 0.823 1129 N CB 1.747 40.266 38.487 0.052 0.000 1.351 1129 N HN 0.053 nan 8.380 nan 0.000 0.604 1130 S N -1.359 114.466 115.700 0.208 0.000 2.656 1130 S HA 0.712 5.182 4.470 -0.000 0.000 0.273 1130 S C -1.240 173.556 174.600 0.328 0.000 1.168 1130 S CA -0.712 57.598 58.200 0.183 0.000 0.817 1130 S CB 1.263 64.723 63.200 0.433 0.000 1.146 1130 S HN 1.023 nan 8.310 nan 0.000 0.475 1131 S N -0.950 114.734 115.700 -0.027 0.000 2.588 1131 S HA 0.795 5.264 4.470 -0.000 0.000 0.269 1131 S C -2.361 172.100 174.600 -0.232 0.000 1.157 1131 S CA -0.920 57.330 58.200 0.083 0.000 0.824 1131 S CB 0.591 63.860 63.200 0.115 0.000 1.126 1131 S HN 0.875 nan 8.310 nan 0.000 0.464 1132 W N 0.740 122.031 121.300 -0.015 0.000 2.839 1132 W HA 0.597 5.257 4.660 -0.000 0.000 0.334 1132 W C -0.405 176.255 176.519 0.235 0.000 1.064 1132 W CA -0.327 57.043 57.345 0.043 0.000 1.236 1132 W CB 1.755 31.175 29.460 -0.067 0.000 1.405 1132 W HN 0.924 nan 8.180 nan 0.000 0.478 1133 E N 2.741 123.223 120.200 0.470 0.000 2.156 1133 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 1133 E C -1.661 175.200 176.600 0.435 0.000 0.965 1133 E CA -0.779 55.889 56.400 0.447 0.000 0.789 1133 E CB 1.107 31.072 29.700 0.441 0.000 1.098 1133 E HN 0.420 nan 8.360 nan 0.000 0.397 1134 Y N 4.690 125.166 120.300 0.294 0.000 2.328 1134 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 1134 Y C -1.183 174.788 175.900 0.118 0.000 0.966 1134 Y CA -1.230 56.995 58.100 0.209 0.000 1.136 1134 Y CB 0.949 39.565 38.460 0.260 0.000 1.170 1134 Y HN 0.502 nan 8.280 nan 0.000 0.470 1135 R N 5.287 125.632 120.500 -0.259 0.000 2.343 1135 R HA 0.689 5.029 4.340 -0.000 0.000 0.320 1135 R C -1.601 174.296 176.300 -0.671 0.000 0.956 1135 R CA -1.016 54.718 56.100 -0.609 0.000 0.836 1135 R CB 2.181 31.808 30.300 -1.121 0.000 1.151 1135 R HN 0.509 nan 8.270 nan 0.000 0.450 1136 V N 5.246 124.860 119.914 -0.500 0.000 2.841 1136 V HA 0.506 4.625 4.120 -0.000 0.000 0.310 1136 V C -1.508 174.335 176.094 -0.419 0.000 1.090 1136 V CA -0.873 61.063 62.300 -0.606 0.000 0.930 1136 V CB 2.206 33.430 31.823 -0.998 0.000 1.014 1136 V HN 0.696 nan 8.190 nan 0.000 0.425 1137 L N 6.443 127.364 121.223 -0.502 0.000 2.377 1137 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 1137 L C -1.441 175.178 176.870 -0.418 0.000 0.991 1137 L CA -0.356 54.235 54.840 -0.414 0.000 0.851 1137 L CB 1.111 42.958 42.059 -0.354 0.000 1.218 1137 L HN 0.644 nan 8.230 nan 0.000 0.420 1138 F N 2.243 122.173 119.950 -0.034 0.000 2.394 1138 F HA 0.496 5.023 4.527 -0.000 0.000 0.340 1138 F C 0.610 176.449 175.800 0.065 0.000 1.105 1138 F CA -0.219 57.786 58.000 0.009 0.000 1.124 1138 F CB 1.788 40.792 39.000 0.006 0.000 1.145 1138 F HN 0.295 nan 8.300 nan 0.000 0.505 1139 S N 1.735 117.598 115.700 0.271 0.000 2.538 1139 S HA 0.792 5.262 4.470 -0.000 0.000 0.288 1139 S C -1.037 173.723 174.600 0.266 0.000 1.108 1139 S CA -0.825 57.551 58.200 0.294 0.000 0.971 1139 S CB 2.042 65.370 63.200 0.213 0.000 1.041 1139 S HN 0.559 nan 8.310 nan 0.000 0.483 1140 V N 0.464 120.593 119.914 0.358 0.000 2.777 1140 V HA 0.762 4.882 4.120 -0.000 0.000 0.306 1140 V C -3.009 173.339 176.094 0.424 0.000 1.112 1140 V CA -2.524 59.961 62.300 0.308 0.000 0.917 1140 V CB 1.941 33.921 31.823 0.262 0.000 1.018 1140 V HN 0.654 nan 8.190 nan 0.000 0.426 1141 P HA 0.297 nan 4.420 nan 0.000 0.274 1141 P C 0.249 177.818 177.300 0.448 0.000 1.231 1141 P CA -0.086 63.241 63.100 0.377 0.000 0.790 1141 P CB 1.037 32.869 31.700 0.219 0.000 0.951 1142 F N 1.094 121.139 119.950 0.157 0.000 2.234 1142 F HA 0.113 4.640 4.527 -0.000 0.000 0.299 1142 F C 1.921 177.791 175.800 0.116 0.000 1.087 1142 F CA 2.091 60.155 58.000 0.108 0.000 1.340 1142 F CB -0.900 38.114 39.000 0.024 0.000 1.031 1142 F HN 0.680 nan 8.300 nan 0.000 0.500 1143 G N -0.371 108.611 108.800 0.303 0.000 2.422 1143 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.607 1143 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.607 1143 G C -0.091 174.905 174.900 0.160 0.000 1.270 1143 G CA -0.234 44.978 45.100 0.186 0.000 0.992 1143 G HN -0.045 nan 8.290 nan 0.000 0.499 1144 D N 0.032 120.500 120.400 0.112 0.000 2.351 1144 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 1144 D C 1.988 178.343 176.300 0.093 0.000 0.968 1144 D CA 1.060 55.114 54.000 0.091 0.000 0.899 1144 D CB -0.140 40.699 40.800 0.066 0.000 0.907 1144 D HN 0.478 nan 8.370 nan 0.000 0.514 1145 N N -0.345 118.421 118.700 0.109 0.000 2.463 1145 N HA 0.108 4.848 4.740 -0.000 0.000 0.181 1145 N C 0.252 175.835 175.510 0.122 0.000 1.078 1145 N CA 0.202 53.312 53.050 0.100 0.000 0.902 1145 N CB 0.508 39.049 38.487 0.090 0.000 0.970 1145 N HN -0.025 nan 8.380 nan 0.000 0.451 1146 A N 0.505 123.425 122.820 0.166 0.000 3.277 1146 A HA 0.322 4.642 4.320 -0.000 0.000 0.281 1146 A C -2.236 175.465 177.584 0.195 0.000 1.179 1146 A CA -0.790 51.359 52.037 0.187 0.000 0.879 1146 A CB 0.553 19.659 19.000 0.176 0.000 1.374 1146 A HN -0.105 nan 8.150 nan 0.000 0.590 1147 P HA -0.107 nan 4.420 nan 0.000 0.221 1147 P C 1.317 178.653 177.300 0.061 0.000 1.145 1147 P CA 1.571 64.730 63.100 0.098 0.000 0.795 1147 P CB 0.364 32.103 31.700 0.065 0.000 0.775 1148 S N -2.911 112.799 115.700 0.018 0.000 2.593 1148 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 1148 S C 0.167 174.564 174.600 -0.337 0.000 0.966 1148 S CA 0.213 58.316 58.200 -0.162 0.000 0.914 1148 S CB -0.431 62.590 63.200 -0.298 0.000 0.776 1148 S HN 0.154 nan 8.310 nan 0.000 0.523 1149 Y N 0.966 121.170 120.300 -0.160 0.000 2.509 1149 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 1149 Y C -0.357 175.452 175.900 -0.152 0.000 1.038 1149 Y CA -1.603 56.243 58.100 -0.423 0.000 1.089 1149 Y CB 1.163 38.902 38.460 -1.201 0.000 1.241 1149 Y HN 0.149 nan 8.280 nan 0.000 0.468 1150 F N -1.156 118.704 119.950 -0.149 0.000 2.668 1150 F HA 0.674 5.200 4.527 -0.000 0.000 0.309 1150 F C -2.174 173.714 175.800 0.148 0.000 1.117 1150 F CA -2.080 55.991 58.000 0.118 0.000 0.951 1150 F CB 0.843 39.911 39.000 0.114 0.000 1.323 1150 F HN 0.260 nan 8.300 nan 0.000 0.451 1151 Y N 0.618 121.209 120.300 0.484 0.000 2.334 1151 Y HA 0.650 5.200 4.550 -0.000 0.000 0.328 1151 Y C 0.173 176.232 175.900 0.265 0.000 1.130 1151 Y CA -0.510 57.760 58.100 0.282 0.000 1.163 1151 Y CB 2.022 40.621 38.460 0.231 0.000 1.207 1151 Y HN 0.701 nan 8.280 nan 0.000 0.471 1152 S N 2.950 118.829 115.700 0.299 0.000 2.561 1152 S HA 0.476 4.946 4.470 -0.000 0.000 0.303 1152 S C -1.637 173.054 174.600 0.152 0.000 1.110 1152 S CA -0.573 57.768 58.200 0.234 0.000 1.034 1152 S CB 0.977 64.269 63.200 0.154 0.000 1.010 1152 S HN 0.475 nan 8.310 nan 0.000 0.482 1153 L N 5.370 126.673 121.223 0.132 0.000 2.301 1153 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 1153 L C -0.979 175.922 176.870 0.052 0.000 1.022 1153 L CA -0.395 54.471 54.840 0.044 0.000 0.854 1153 L CB 1.024 43.078 42.059 -0.007 0.000 1.226 1153 L HN 0.431 nan 8.230 nan 0.000 0.429 1154 V N 4.061 123.995 119.914 0.034 0.000 2.405 1154 V HA 0.434 4.554 4.120 -0.000 0.000 0.264 1154 V C 0.557 176.760 176.094 0.181 0.000 1.048 1154 V CA 0.064 62.303 62.300 -0.101 0.000 0.966 1154 V CB 0.620 32.359 31.823 -0.140 0.000 1.015 1154 V HN 0.851 nan 8.190 nan 0.000 0.477 1155 T N 2.742 117.400 114.554 0.173 0.000 2.909 1155 T HA 0.736 5.086 4.350 -0.000 0.000 0.299 1155 T C -0.432 174.450 174.700 0.304 0.000 1.073 1155 T CA -0.199 62.099 62.100 0.330 0.000 0.999 1155 T CB 2.127 71.162 68.868 0.278 0.000 1.098 1155 T HN 0.777 nan 8.240 nan 0.000 0.477 1156 T N 1.555 116.364 114.554 0.426 0.000 2.876 1156 T HA 0.755 5.105 4.350 -0.000 0.000 0.289 1156 T C -0.650 174.243 174.700 0.322 0.000 1.014 1156 T CA -0.801 61.499 62.100 0.333 0.000 0.986 1156 T CB 0.966 70.144 68.868 0.517 0.000 1.021 1156 T HN 0.658 nan 8.240 nan 0.000 0.458 1157 I N 3.002 123.760 120.570 0.313 0.000 2.439 1157 I HA 0.411 4.580 4.170 -0.000 0.000 0.285 1157 I C -1.169 175.183 176.117 0.392 0.000 1.021 1157 I CA -1.020 60.486 61.300 0.342 0.000 1.091 1157 I CB 1.975 40.227 38.000 0.420 0.000 1.242 1157 I HN 0.536 nan 8.210 nan 0.000 0.439 1158 L N 8.492 129.899 121.223 0.307 0.000 2.280 1158 L HA 0.603 4.943 4.340 -0.000 0.000 0.287 1158 L C -0.899 176.130 176.870 0.265 0.000 1.023 1158 L CA 0.022 55.052 54.840 0.317 0.000 0.819 1158 L CB 0.781 42.990 42.059 0.251 0.000 1.212 1158 L HN 0.413 nan 8.230 nan 0.000 0.420 1159 I N 4.495 125.266 120.570 0.336 0.000 2.354 1159 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 1159 I C -0.226 176.195 176.117 0.506 0.000 0.989 1159 I CA -0.365 61.119 61.300 0.307 0.000 1.188 1159 I CB 1.844 39.899 38.000 0.092 0.000 1.342 1159 I HN 0.544 nan 8.210 nan 0.000 0.457 1160 T N 5.099 119.932 114.554 0.465 0.000 2.856 1160 T HA 0.808 5.158 4.350 -0.000 0.000 0.283 1160 T C -0.411 174.586 174.700 0.495 0.000 1.008 1160 T CA -0.585 61.794 62.100 0.464 0.000 0.997 1160 T CB 2.001 71.020 68.868 0.252 0.000 0.992 1160 T HN 0.722 nan 8.240 nan 0.000 0.454 1161 A N 1.708 124.776 122.820 0.414 0.000 2.587 1161 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 1161 A C -0.849 176.700 177.584 -0.058 0.000 1.087 1161 A CA -0.954 51.089 52.037 0.010 0.000 0.692 1161 A CB 1.143 19.939 19.000 -0.340 0.000 1.291 1161 A HN 0.811 nan 8.150 nan 0.000 0.407 1162 D N 1.288 121.562 120.400 -0.209 0.000 2.801 1162 D HA 0.211 4.850 4.640 -0.000 0.000 0.232 1162 D C -0.459 175.740 176.300 -0.168 0.000 1.128 1162 D CA 0.386 54.302 54.000 -0.141 0.000 1.003 1162 D CB -0.424 40.288 40.800 -0.147 0.000 1.110 1162 D HN 0.377 nan 8.370 nan 0.000 0.477 1163 I N 0.478 120.972 120.570 -0.127 0.000 2.389 1163 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 1163 I C 1.378 177.527 176.117 0.053 0.000 0.999 1163 I CA -0.760 60.458 61.300 -0.138 0.000 1.129 1163 I CB 2.423 40.171 38.000 -0.420 0.000 1.288 1163 I HN 0.034 nan 8.210 nan 0.000 0.444 1164 E N 4.177 124.396 120.200 0.032 0.000 2.112 1164 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 1164 E C 0.136 176.821 176.600 0.140 0.000 0.979 1164 E CA 0.855 57.300 56.400 0.074 0.000 0.814 1164 E CB 0.587 30.303 29.700 0.027 0.000 0.762 1164 E HN 0.494 nan 8.360 nan 0.000 0.460 1165 E N 0.266 120.535 120.200 0.115 0.000 2.221 1165 E HA 0.095 4.444 4.350 -0.000 0.000 0.268 1165 E C -0.001 176.656 176.600 0.096 0.000 0.933 1165 E CA -0.346 56.118 56.400 0.106 0.000 0.809 1165 E CB 1.683 31.383 29.700 -0.000 0.000 1.190 1165 E HN -0.002 nan 8.360 nan 0.000 0.406 1166 K N 0.816 121.145 120.400 -0.119 0.000 2.063 1166 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 1166 K C 1.632 177.716 176.600 -0.858 0.000 1.048 1166 K CA 2.152 57.980 56.287 -0.765 0.000 0.928 1166 K CB -0.133 31.695 32.500 -1.120 0.000 0.713 1166 K HN 0.609 nan 8.250 nan 0.000 0.442 1167 T N -2.572 111.535 114.554 -0.745 0.000 2.977 1167 T HA -0.056 4.293 4.350 -0.000 0.000 0.271 1167 T C 1.841 176.201 174.700 -0.566 0.000 1.105 1167 T CA 1.036 62.537 62.100 -0.997 0.000 1.116 1167 T CB -0.441 68.215 68.868 -0.354 0.000 0.878 1167 T HN 0.317 nan 8.240 nan 0.000 0.509 1168 G N -0.405 108.232 108.800 -0.271 0.000 2.679 1168 G HA2 0.013 3.972 3.960 -0.000 0.000 0.212 1168 G HA3 0.013 3.972 3.960 -0.000 0.000 0.212 1168 G C 0.794 175.623 174.900 -0.118 0.000 1.137 1168 G CA -0.178 44.833 45.100 -0.149 0.000 0.787 1168 G HN 0.660 nan 8.290 nan 0.000 0.534 1169 W N -0.152 121.046 121.300 -0.171 0.000 3.197 1169 W HA 0.386 5.046 4.660 -0.000 0.000 0.274 1169 W C 0.633 177.330 176.519 0.296 0.000 1.297 1169 W CA -1.441 55.957 57.345 0.088 0.000 1.662 1169 W CB 0.002 29.587 29.460 0.208 0.000 1.106 1169 W HN -0.002 nan 8.180 nan 0.000 0.663 1170 W N 1.137 122.569 121.300 0.220 0.000 2.190 1170 W HA 0.360 5.020 4.660 -0.000 0.000 0.330 1170 W C 1.425 177.989 176.519 0.075 0.000 1.299 1170 W CA -0.024 57.385 57.345 0.106 0.000 1.215 1170 W CB 0.580 30.079 29.460 0.067 0.000 1.147 1170 W HN 0.069 nan 8.180 nan 0.000 0.563 1171 G N 2.127 111.100 108.800 0.289 0.000 2.249 1171 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 1171 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 1171 G C -0.486 174.503 174.900 0.149 0.000 1.036 1171 G CA -0.725 44.473 45.100 0.163 0.000 0.824 1171 G HN 0.324 nan 8.290 nan 0.000 0.504 1172 L N 1.276 122.609 121.223 0.184 0.000 2.439 1172 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 1172 L C 1.307 178.250 176.870 0.121 0.000 1.179 1172 L CA 1.019 55.961 54.840 0.169 0.000 0.828 1172 L CB 1.064 43.270 42.059 0.245 0.000 1.106 1172 L HN 0.549 nan 8.230 nan 0.000 0.467 1173 T N -1.665 112.950 114.554 0.101 0.000 2.930 1173 T HA 0.358 4.707 4.350 -0.000 0.000 0.290 1173 T C 1.040 175.781 174.700 0.068 0.000 1.052 1173 T CA -0.065 62.079 62.100 0.073 0.000 1.017 1173 T CB 1.275 70.176 68.868 0.056 0.000 1.137 1173 T HN 0.565 nan 8.240 nan 0.000 0.511 1174 S N 0.744 116.474 115.700 0.049 0.000 2.440 1174 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 1174 S C 1.770 176.395 174.600 0.041 0.000 1.010 1174 S CA 1.267 59.489 58.200 0.037 0.000 0.972 1174 S CB -0.941 62.275 63.200 0.026 0.000 0.774 1174 S HN 0.649 nan 8.310 nan 0.000 0.501 1175 S N 0.952 116.680 115.700 0.047 0.000 2.501 1175 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 1175 S C 0.618 175.256 174.600 0.064 0.000 0.997 1175 S CA 0.084 58.313 58.200 0.047 0.000 0.919 1175 S CB -0.217 63.004 63.200 0.036 0.000 0.778 1175 S HN 0.617 nan 8.310 nan 0.000 0.523 1176 T N 3.250 117.854 114.554 0.084 0.000 2.908 1176 T HA 0.096 4.445 4.350 -0.000 0.000 0.301 1176 T C -0.105 174.685 174.700 0.151 0.000 1.019 1176 T CA 0.450 62.610 62.100 0.100 0.000 1.152 1176 T CB 0.379 69.321 68.868 0.123 0.000 0.966 1176 T HN 0.204 nan 8.240 nan 0.000 0.540 1177 K N 2.777 123.229 120.400 0.086 0.000 2.244 1177 K HA 0.486 4.806 4.320 -0.000 0.000 0.260 1177 K C -0.612 175.938 176.600 -0.082 0.000 0.951 1177 K CA -0.838 55.494 56.287 0.074 0.000 0.826 1177 K CB 0.522 33.041 32.500 0.033 0.000 1.108 1177 K HN 0.328 nan 8.250 nan 0.000 0.433 1178 K N 2.254 122.505 120.400 -0.249 0.000 2.499 1178 K HA 0.171 4.491 4.320 -0.000 0.000 0.277 1178 K C -1.205 175.061 176.600 -0.556 0.000 1.025 1178 K CA -1.044 54.860 56.287 -0.639 0.000 0.900 1178 K CB 1.166 32.838 32.500 -1.381 0.000 1.494 1178 K HN 0.592 nan 8.250 nan 0.000 0.442 1179 N N 1.193 119.611 118.700 -0.470 0.000 2.663 1179 N HA 0.215 4.955 4.740 -0.000 0.000 0.250 1179 N C -1.434 173.928 175.510 -0.246 0.000 1.129 1179 N CA -0.030 52.878 53.050 -0.236 0.000 0.995 1179 N CB -0.393 38.005 38.487 -0.149 0.000 1.324 1179 N HN 0.230 nan 8.380 nan 0.000 0.512 1180 F N 1.603 121.551 119.950 -0.003 0.000 2.404 1180 F HA 0.628 5.154 4.527 -0.000 0.000 0.339 1180 F C 0.818 176.635 175.800 0.028 0.000 1.105 1180 F CA -0.798 57.215 58.000 0.022 0.000 1.087 1180 F CB 1.355 40.360 39.000 0.008 0.000 1.143 1180 F HN 0.308 nan 8.300 nan 0.000 0.491 1181 A N 2.576 125.562 122.820 0.277 0.000 2.380 1181 A HA 0.888 5.208 4.320 -0.000 0.000 0.315 1181 A C -1.456 176.218 177.584 0.151 0.000 1.101 1181 A CA -0.835 51.297 52.037 0.159 0.000 0.771 1181 A CB 1.969 21.041 19.000 0.120 0.000 1.287 1181 A HN 0.674 nan 8.150 nan 0.000 0.436 1182 V N 0.506 120.469 119.914 0.081 0.000 3.012 1182 V HA 0.660 4.779 4.120 -0.000 0.000 0.307 1182 V C -1.366 174.746 176.094 0.030 0.000 1.166 1182 V CA -0.371 61.965 62.300 0.061 0.000 0.974 1182 V CB 2.082 33.911 31.823 0.010 0.000 1.040 1182 V HN 1.068 nan 8.190 nan 0.000 0.428 1183 Q N 4.645 124.479 119.800 0.057 0.000 2.292 1183 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 1183 Q C -1.803 174.233 176.000 0.061 0.000 1.024 1183 Q CA -0.577 55.246 55.803 0.033 0.000 0.768 1183 Q CB 1.947 30.724 28.738 0.066 0.000 1.250 1183 Q HN 0.785 nan 8.270 nan 0.000 0.447 1184 I N 2.946 123.511 120.570 -0.008 0.000 2.404 1184 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 1184 I C -1.076 175.057 176.117 0.027 0.000 0.992 1184 I CA -0.681 60.653 61.300 0.057 0.000 1.149 1184 I CB 1.989 40.012 38.000 0.037 0.000 1.315 1184 I HN 0.594 nan 8.210 nan 0.000 0.446 1185 D N 5.010 125.457 120.400 0.078 0.000 2.787 1185 D HA 0.741 5.380 4.640 -0.000 0.000 0.246 1185 D C -0.995 175.333 176.300 0.046 0.000 1.150 1185 D CA -0.256 53.660 54.000 -0.140 0.000 0.864 1185 D CB 2.288 42.789 40.800 -0.500 0.000 1.481 1185 D HN 0.658 nan 8.370 nan 0.000 0.509 1186 A N 2.191 124.985 122.820 -0.043 0.000 2.437 1186 A HA 0.658 4.977 4.320 -0.000 0.000 0.293 1186 A C -1.725 175.953 177.584 0.156 0.000 1.038 1186 A CA -0.615 51.481 52.037 0.098 0.000 0.708 1186 A CB 0.949 19.924 19.000 -0.041 0.000 1.251 1186 A HN 0.582 nan 8.150 nan 0.000 0.409 1187 L N 1.924 123.371 121.223 0.372 0.000 2.349 1187 L HA 0.594 4.933 4.340 -0.000 0.000 0.278 1187 L C -0.165 176.865 176.870 0.266 0.000 0.996 1187 L CA -0.293 54.856 54.840 0.514 0.000 0.825 1187 L CB 1.438 43.998 42.059 0.836 0.000 1.243 1187 L HN 0.871 nan 8.230 nan 0.000 0.412 1188 E N 5.446 125.776 120.200 0.216 0.000 2.200 1188 E HA 0.481 4.830 4.350 -0.000 0.000 0.283 1188 E C -1.560 175.182 176.600 0.237 0.000 1.015 1188 E CA -0.534 55.951 56.400 0.141 0.000 0.819 1188 E CB 1.120 30.915 29.700 0.159 0.000 1.081 1188 E HN 0.600 nan 8.360 nan 0.000 0.397 1189 L N 3.726 125.065 121.223 0.193 0.000 2.342 1189 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 1189 L C -0.797 176.122 176.870 0.081 0.000 1.008 1189 L CA -1.258 53.656 54.840 0.123 0.000 0.818 1189 L CB 2.113 44.186 42.059 0.023 0.000 1.296 1189 L HN 0.350 nan 8.230 nan 0.000 0.427 1190 V N 3.124 123.038 119.914 0.001 0.000 2.357 1190 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 1190 V C -0.145 175.783 176.094 -0.275 0.000 1.018 1190 V CA -0.519 61.728 62.300 -0.088 0.000 0.841 1190 V CB 1.872 33.690 31.823 -0.010 0.000 0.991 1190 V HN 0.421 nan 8.190 nan 0.000 0.437 1191 V N 4.796 124.362 119.914 -0.581 0.000 2.628 1191 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 1191 V C -0.135 175.535 176.094 -0.708 0.000 1.045 1191 V CA -1.009 60.818 62.300 -0.789 0.000 0.905 1191 V CB 1.989 33.016 31.823 -1.327 0.000 0.997 1191 V HN 0.823 nan 8.190 nan 0.000 0.436 1192 K N 2.425 122.558 120.400 -0.444 0.000 2.207 1192 K HA 0.448 4.767 4.320 -0.000 0.000 0.255 1192 K C -0.192 176.310 176.600 -0.162 0.000 0.941 1192 K CA -0.863 55.114 56.287 -0.517 0.000 0.825 1192 K CB 1.639 33.770 32.500 -0.615 0.000 1.119 1192 K HN 0.690 nan 8.250 nan 0.000 0.430 1193 K N 1.594 121.914 120.400 -0.132 0.000 2.530 1193 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 1193 K C 0.477 177.080 176.600 0.004 0.000 1.004 1193 K CA 1.797 58.092 56.287 0.013 0.000 1.071 1193 K CB -0.061 32.412 32.500 -0.044 0.000 0.876 1193 K HN 0.867 nan 8.250 nan 0.000 0.487 1194 G N 3.762 112.601 108.800 0.066 0.000 2.231 1194 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.206 1194 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.206 1194 G C -0.084 174.855 174.900 0.065 0.000 0.996 1194 G CA -0.135 44.988 45.100 0.038 0.000 0.645 1194 G HN 0.648 nan 8.290 nan 0.000 0.498 1195 F N 3.189 123.137 119.950 -0.004 0.000 2.607 1195 F HA 0.511 5.038 4.527 -0.000 0.000 0.374 1195 F C 0.306 176.111 175.800 0.010 0.000 1.104 1195 F CA 0.037 58.034 58.000 -0.005 0.000 1.296 1195 F CB 0.607 39.596 39.000 -0.020 0.000 1.085 1195 F HN -0.058 nan 8.300 nan 0.000 0.584 1196 K N 5.737 125.512 120.400 -1.041 0.000 2.397 1196 K HA 0.532 4.851 4.320 -0.000 0.000 0.253 1196 K C -0.711 175.184 176.600 -1.175 0.000 0.932 1196 K CA -0.757 55.053 56.287 -0.794 0.000 0.795 1196 K CB 1.753 34.031 32.500 -0.371 0.000 1.159 1196 K HN 0.731 nan 8.250 nan 0.000 0.424 1197 A N 4.906 127.314 122.820 -0.686 0.000 2.546 1197 A HA 0.209 4.529 4.320 -0.000 0.000 0.243 1197 A C -1.479 175.954 177.584 -0.251 0.000 1.063 1197 A CA -0.473 51.348 52.037 -0.361 0.000 0.757 1197 A CB -0.731 18.297 19.000 0.047 0.000 0.991 1197 A HN 0.455 nan 8.150 nan 0.000 0.503 1198 P HA 0.000 nan 4.420 nan 0.000 0.216 1198 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 1198 P CB 0.000 31.737 31.700 0.062 0.000 0.726